1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfanylbutan-1-one

C21H21BrClN3OS2 — CID 41272486

IUPAC1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfanylbutan-1-one
SMILESO=C(CCCSc1ccc(Cl)cc1)N1CCN(c2nc3ccc(Br)cc3s2)CC1
InChIInChI=1S/C21H21BrClN3OS2/c22-15-3-8-18-19(14-15)29-21(24-18)26-11-9-25(10-12-26)20(27)2-1-13-28-17-6-4-16(23)5-7-17/h3-8,14H,1-2,9-13H2
InChIKeyQZPXHBYWTIXGQM-UHFFFAOYSA-N
MW510.91 g/mol
LogP5.93
Rot. Bonds6

About 1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfanylbutan-1-one

1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfanylbutan-1-one (PubChem CID 41272486) has the molecular formula C21H21BrClN3OS2 and a molecular weight of 510.91 g/mol. Its IUPAC name is 1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfanylbutan-1-one.

Molecular Properties

Compound Name1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfanylbutan-1-one
PubChem CID41272486
Molecular FormulaC21H21BrClN3OS2
Molecular Weight510.91 g/mol
Exact Mass509.00
IUPAC Name1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfanylbutan-1-one
SMILESO=C(CCCSc1ccc(Cl)cc1)N1CCN(c2nc3ccc(Br)cc3s2)CC1
InChIInChI=1S/C21H21BrClN3OS2/c22-15-3-8-18-19(14-15)29-21(24-18)26-11-9-25(10-12-26)20(27)2-1-13-28-17-6-4-16(23)5-7-17/h3-8,14H,1-2,9-13H2
InChIKeyQZPXHBYWTIXGQM-UHFFFAOYSA-N
XLogP5.93
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.91
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone
CID 41115671
4-(4-chlorophenyl)sulfanyl-1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 41272482
3-(4-chlorophenyl)sulfanyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 41115804
4-(4-chlorophenyl)sulfanyl-1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 41272490
1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfanylphenyl)ethanone
CID 41139528
4-(4-chlorophenyl)sulfanyl-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 16938698
2-(4-chlorophenyl)sulfanyl-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41115100
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 7539109
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfanylphenyl)methanone
CID 41044530
2-(4-chlorophenyl)sulfanyl-1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 25320478
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 41320859
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 41115533

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfanylbutan-1-one?
The IUPAC name of 1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfanylbutan-1-one (CID 41272486) is 1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfanylbutan-1-one.
What is the SMILES notation for 1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfanylbutan-1-one?
The canonical SMILES for 1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfanylbutan-1-one is O=C(CCCSc1ccc(Cl)cc1)N1CCN(c2nc3ccc(Br)cc3s2)CC1.
What is the InChIKey of 1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfanylbutan-1-one?
The InChIKey is QZPXHBYWTIXGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClN3OS2/c22-15-3-8-18-19(14-15)29-21(24-18)26-11-9-25(10-12-26)20(27)2-1-13-28-17-6-4-16(23)5-7-17/h3-8,14H,1-2,9-13H2.
What are the key properties of 1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfanylbutan-1-one?
1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfanylbutan-1-one has a molecular weight of 510.91 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfanylbutan-1-one is sourced from PubChem (CID 41272486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).